1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine

C21H38N6 — CID 111990509

IUPAC1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(C)c1)NCC1(N2CCCCC2)CCN(C)CC1
InChIInChI=1S/C21H38N6/c1-4-22-20(23-16-19-8-13-26(3)17-19)24-18-21(9-14-25(2)15-10-21)27-11-6-5-7-12-27/h8,13,17H,4-7,9-12,14-16,18H2,1-3H3,(H2,22,23,24)
InChIKeyWRKNQQSOESWUSF-UHFFFAOYSA-N
MW374.58 g/mol
LogP2.03
Rot. Bonds6

About 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine

1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine (PubChem CID 111990509) has the molecular formula C21H38N6 and a molecular weight of 374.58 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
PubChem CID111990509
Molecular FormulaC21H38N6
Molecular Weight374.58 g/mol
Exact Mass374.32
IUPAC Name1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(C)c1)NCC1(N2CCCCC2)CCN(C)CC1
InChIInChI=1S/C21H38N6/c1-4-22-20(23-16-19-8-13-26(3)17-19)24-18-21(9-14-25(2)15-10-21)27-11-6-5-7-12-27/h8,13,17H,4-7,9-12,14-16,18H2,1-3H3,(H2,22,23,24)
InChIKeyWRKNQQSOESWUSF-UHFFFAOYSA-N
XLogP2.03
TPSA47.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497423
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111998035
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292655
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497552
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111999726
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109478253
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111497245
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111989554
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 109468811
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109468810
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111497660

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine (CID 111990509) is 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccn(C)c1)NCC1(N2CCCCC2)CCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The InChIKey is WRKNQQSOESWUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6/c1-4-22-20(23-16-19-8-13-26(3)17-19)24-18-21(9-14-25(2)15-10-21)27-11-6-5-7-12-27/h8,13,17H,4-7,9-12,14-16,18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine has a molecular weight of 374.58 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine is sourced from PubChem (CID 111990509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).